4-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-2-trifluoromethylbenzonitrile

Introduction

CAS No. :	143782-20-1	MDL No. :	MFCD19689673
Formula :	C13H10F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYCKLVAQENOQPG-UHFFFAOYSA-N
M.W :	297.23	Pubchem ID :	11162285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.15
TPSA :	73.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.331 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.265 mg/ml ; 0.000892 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0225 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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